hydrogen 2-(5-methoxy-1H-indol-3-yl)ethan-1-amine chloride

• ChemBase ID: 286798
• Molecular Formular: C11H14ClN2O-
• Molecular Mass: 225.69466
• Monoisotopic Mass: 225.07946576
• SMILES: c1c2c(ccc1OC)[nH]cc2CCN.[Cl-]
• Canonical SMILES: NCCc1c[nH]c2c1cc(OC)cc2.[Cl-]
• InChI: InChI=1S/C11H14N2O.ClH/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11;/h2-3,6-7,13H,4-5,12H2,1H3;1H/p-1
• InChIKey: TXVAYRSEKRMEIF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrogen 2-(5-methoxy-1H-indol-3-yl)ethan-1-amine chloride
• IUPAC Traditional name: hydrogen 5 methoxytryptamine chloride
• Synonyms: 2-(5-Methoxy-1H-indol-3-yl)ethanamine hydrochloride

Database IDs

• CAS Number: 66-83-1
• MDL Number: MFCD00012684
• PubChem SID: 180672329
• PubChem CID: 57504846

CALCULATED PROPERTIES

• Acid pKa: 17.44662
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6793671
• LogD (pH = 7.4): -0.9497424
• Log P: 1.3287662
• Molar Refractivity: 56.8361 cm^3
• Polarizability: 23.225039 Å^3
• Polar Surface Area: 51.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%